pentacarbonyl(isocyanacetonitrile)tungsten | 312702-81-1

• 英文名称: pentacarbonyl(isocyanacetonitrile)tungsten
• 英文别名: Pentacarbonyl(isocyanacetonitril)wolfram (germ.)
• CAS: 312702-81-1
• 化学式: C₈H₂N₂O₅W
• 分子量: 389.964
• InChiKey: UCRMQNDGOYYKAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  tungsten pentacarbonyl tetrahydrofuran 、 2-异氰基乙腈 以 四氢呋喃 为溶剂， 生成 pentacarbonyl(isocyanacetonitrile)tungsten
  参考文献：
  名称：

  Synthese, Strukturuntersuchung und Koordinationschemie von Isocyanacetonitril

  摘要：

  Isocyanoacetonitrile 1 was synthesized starting from aminoacetonitrile by the Ugi method. The structure and relative energies of 1 were calculated by ab initio methods (MP2/6-31G**) in comparison with malonodinitrile and diisocyano-methane. 1 crystallizes on cooling below -14 degrees C forming a colourless solid. monoclinic, Pn, a = 614.9(2), b = 756.3(1), c = 786.4(3) pm, beta = 98.99(4)degrees, Z = 4, R = 0.054, wR(2) = 0.132, with two molecules representing the asymmetric unit. 1 polymerizes readily at ambient temperature forming a dark-brown almost insoluble solid 2. 1 can be stabilized by coordination to metal fragments. The metal complexes (CO)(5)M(CNCH2CN) (3) (a, M = Cr; b, M = W), CpMn(CO)(2)(CNCH2CN) (4) and fac-(CO)(3)W(CNCH2CN)(3) (5) were synthesized and characterized by spectroscopic methods. The structures of 3a, monoclinic, C2/c, a = 2481.4(7), b = 582.2(2), c = 2053.3(6) pm, beta = 134.57(2)degrees, R-1 = 0.0368, wR(2) = 0.1001, and 4, monoclinic, P2(1)/a, a = 1223.7(2), b = 586.0(1), c = 1446.3(3) pm, beta = 97.81(2)degrees, R-1 = 0.0459, wR(2) = 0.1190, were determined by single crystal X-ray diffraction.

  DOI：

  10.1002/1521-3749(200010)626:10<2107::aid-zaac2107>3.0.co;2-j